|
|
|
Substance Name: 1-Hexanethiol
RN: 111-31-9
UNII: 1KH2129A0Q
InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N
Molecular Formula
- C6-H14-S
Molecular Weight
- 118.243
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
* denotes mobile formatted website
Links to Resources
NLM Resources (File Locators)
Regulatory Agencies (Superlist Locators)
Other Resources (Internet Locators)
Search for this InChIKey on the Web
Names and Synonyms
Name of Substance
- 1-Hexanethiol
Synonyms
- 1-Hexanethiol
- 1-Hexylthiol
- 1-Mercaptohexane
- 4-01-00-01705 (Beilstein Handbook Reference)
- BRN 1731295
- EINECS 203-857-0
- Hexanethiol
- Hexyl mercaptan
- Hexylthiol
- n-Hexyl mercaptan
- UNII-1KH2129A0Q
- USAF EK-4628
Systematic Name
- 1-Hexanethiol
Superlist Names
- 1-Hexanethiol
- n-Hexylmercaptan
Registry Numbers
CAS Registry Number
- 111-31-9
FDA UNII
- 1KH2129A0Q
Other Registry Number
- 2022216-71-1
System Generated Number
- 0000111319
Structure Descriptors
InChI
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3InChIKey
PMBXCGGQNSVESQ-UHFFFAOYSA-NSmiles
CCCCCCSToxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 528ppm/4H (528ppm) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. |
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| rat | LC50 | inhalation | 1080ppm/4H (1080ppm) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. |
| rat | LD50 | intraperitoneal | 396mg/kg (396mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. |
| rat | LD50 | oral | 1254mg/kg (1254mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -8.10E+01 | deg C | EXP | |
| Boiling Point | 151 | deg C | EXP | |
| log P (octanol-water) | 3.230 | (none) | EST | |
| Water Solubility | 177 | mg/L | 25 | EST |
| Henry's Law Constant | 0.011 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 4.70E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.